1-imino-6-methylhept-5-en-2-one

C8H13NO — CID 142863015

IUPAC1-imino-6-methylhept-5-en-2-one
SMILES[H]/N=C/C(=O)CCC=C(C)C
InChIInChI=1S/C8H13NO/c1-7(2)4-3-5-8(10)6-9/h4,6,9H,3,5H2,1-2H3/b9-6+
InChIKeyOINSQMJVERMOOY-RMKNXTFCSA-N
MW139.20 g/mol
LogP1.95
Rot. Bonds4

About 1-imino-6-methylhept-5-en-2-one

1-imino-6-methylhept-5-en-2-one (PubChem CID 142863015) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 1-imino-6-methylhept-5-en-2-one.

Molecular Properties

Compound Name1-imino-6-methylhept-5-en-2-one
PubChem CID142863015
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name1-imino-6-methylhept-5-en-2-one
SMILES[H]/N=C/C(=O)CCC=C(C)C
InChIInChI=1S/C8H13NO/c1-7(2)4-3-5-8(10)6-9/h4,6,9H,3,5H2,1-2H3/b9-6+
InChIKeyOINSQMJVERMOOY-RMKNXTFCSA-N
XLogP1.95
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-Diazonio-6-methylhepta-1,5-dien-2-olate
CID 71351579
1-Diazo-7-methyloct-6-en-2-one
CID 73196590
1-[2-(2-Methanimidoylprop-2-enyl)cyclopenta-1,3-dien-1-yl]ethanone
CID 91414705
(4Z,6Z)-4-methanimidoylocta-4,6-dien-2-one
CID 117810351
10-Imino-7-methyldeca-1,6-dien-5-one
CID 123321527
5-Ethenyl-1-iminohept-5-en-2-one
CID 123378574
1-Iminohept-5-en-2-one
CID 123560377
1-Imino-7-methylocta-5,6-dien-2-one
CID 123787671
10-Imino-6-methyldec-5-en-4-one
CID 123802589
(5Z,6Z)-5-ethylidene-1-iminonona-6,8-dien-2-one
CID 130369909
(Z)-4-(ethyliminomethyl)hex-4-en-2-one
CID 134560633
(Z,4Z)-4-(2-iminoethylidene)hept-5-en-2-one
CID 135177397

Frequently Asked Questions

What is the IUPAC name of 1-imino-6-methylhept-5-en-2-one?
The IUPAC name of 1-imino-6-methylhept-5-en-2-one (CID 142863015) is 1-imino-6-methylhept-5-en-2-one.
What is the SMILES notation for 1-imino-6-methylhept-5-en-2-one?
The canonical SMILES for 1-imino-6-methylhept-5-en-2-one is [H]/N=C/C(=O)CCC=C(C)C.
What is the InChIKey of 1-imino-6-methylhept-5-en-2-one?
The InChIKey is OINSQMJVERMOOY-RMKNXTFCSA-N. The full InChI is InChI=1S/C8H13NO/c1-7(2)4-3-5-8(10)6-9/h4,6,9H,3,5H2,1-2H3/b9-6+.
What are the key properties of 1-imino-6-methylhept-5-en-2-one?
1-imino-6-methylhept-5-en-2-one has a molecular weight of 139.20 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imino-6-methylhept-5-en-2-one is sourced from PubChem (CID 142863015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).